GENERAL INFO

Title: 000034842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -925.221695655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0601 0.4079 -0.0973 1.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8802 -133.8226 -143.1855 -2.7365 -1.1374 4.3753

JOB |

Energies

Energy Value Units
SCF Done: -925.221683266 Eh
Zero-point correction 0.441646 Eh
Thermal correction to Energy 0.463368 Eh
Thermal correction to Enthalpy 0.464312 Eh
Thermal correction to Gibbs Free Energy 0.389909 Eh
Sum of electronic and zero-point Energies -924.780037 Eh
Sum of electronic and thermal Energies -924.758315 Eh
Sum of electronic and thermal Enthalpies -924.757371 Eh
Sum of electronic and thermal Free Energies -924.831774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0012 0.5358 0.0912 1.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7431 -134.3010 -143.2039 1.2969 -1.5120 -4.1998

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